MMsINC Database Search


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MMsINC code: MMs03251140

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(N(Cc1ccccc1)C)C

InChI:

InChI=1/C10H13NO/c1-9(12)11(2)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1463 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.43238	SlogP: 1.9313	Reactive groups: 0

Topological Properties
Globularity: 0.158284	Sterimol/B1: 2.31429	Sterimol/B2: 2.91314	Sterimol/B3: 4.48204
Sterimol/B4: 4.68005	Sterimol/L: 11.3228

Surface and Volume Properties
Accessible surface: 373.844	Positive charged surface: 243.895	Negative charged surface: 129.949	Volume: 176.375
Hydrophobic surface: 331.708	Hydrophilic surface: 42.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.